A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models

DOI10.1016/J.JCP.2015.12.012MaRDI QIDQ729403zbMATH OpenOpenAlexWikidataFDO

Authors É. Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralík

Publication date 20 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2015.12.012

zbMATH Keywords

post-processingperturbation methodnonlinear eigenvalue problemdensity-functional theoryplanewave approximation

Mathematics Subject Classification ID

Numerical summation of series (65B10) Numerical methods for integral transforms (65R10)

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Cites work

• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• scientific article; zbMATH DE number 1779259 (Why is no real title available?)
• scientific article; zbMATH DE number 2152892 (Why is no real title available?)
• A mathematical perspective on density functional perturbation theory
• KSSOLV -- a MATLAB toolbox for solving the Kohn-Sham equations
• Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

Cited in

(7)

• An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems
• Energy-adaptive Riemannian optimization on the Stiefel manifold
• A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations
• An adaptive planewave method for electronic structure calculations
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operators
• Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities

Describes a project that uses

Uses Software

• KSSOLV

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